33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one

C46H70O3 — CID 85211531

IUPAC33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
SMILESC#CC=CCCCCCCCCCCCCCCC(=O)CCCCCC=CCCCCC#CC(O)C#CCCCCCCC=CC(O)C#C
InChIInChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-25-30-35-40-45(48)41-36-31-26-20-17-15-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,15,17,34,39,44,46-47,49H,7-14,16,18-33,35-36,40-41H2
InChIKeyRWTVQNNRNGKVDM-UHFFFAOYSA-N
MW671.06 g/mol
LogP11.53
Rot. Bonds32

About 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one

33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one (PubChem CID 85211531) has the molecular formula C46H70O3 and a molecular weight of 671.06 g/mol. Its IUPAC name is 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one.

Molecular Properties

Compound Name33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
PubChem CID85211531
Molecular FormulaC46H70O3
Molecular Weight671.06 g/mol
Exact Mass670.53
IUPAC Name33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
SMILESC#CC=CCCCCCCCCCCCCCCC(=O)CCCCCC=CCCCCC#CC(O)C#CCCCCCCC=CC(O)C#C
InChIInChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-25-30-35-40-45(48)41-36-31-26-20-17-15-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,15,17,34,39,44,46-47,49H,7-14,16,18-33,35-36,40-41H2
InChIKeyRWTVQNNRNGKVDM-UHFFFAOYSA-N
XLogP11.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
20-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-3-one
CID 74051760
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
CID 56970405
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692

Frequently Asked Questions

What is the IUPAC name of 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one?
The IUPAC name of 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one (CID 85211531) is 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one.
What is the SMILES notation for 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one?
The canonical SMILES for 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one is C#CC=CCCCCCCCCCCCCCCC(=O)CCCCCC=CCCCCC#CC(O)C#CCCCCCCC=CC(O)C#C.
What is the InChIKey of 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one?
The InChIKey is RWTVQNNRNGKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-25-30-35-40-45(48)41-36-31-26-20-17-15-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,15,17,34,39,44,46-47,49H,7-14,16,18-33,35-36,40-41H2.
What are the key properties of 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one?
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one has a molecular weight of 671.06 g/mol, XLogP of 11.53, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one is sourced from PubChem (CID 85211531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).